1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

C18H33N7O2 — CID 111187819

IUPAC1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCN1CCOCC1
InChIInChI=1S/C18H33N7O2/c1-2-19-17(21-8-11-23-12-14-27-15-13-23)20-7-5-10-25-18(26)24-9-4-3-6-16(24)22-25/h2-15H2,1H3,(H2,19,20,21)
InChIKeyJUJBEEPCBSFASU-UHFFFAOYSA-N
MW379.51 g/mol
LogP-0.34
Rot. Bonds8

About 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111187819) has the molecular formula C18H33N7O2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
PubChem CID111187819
Molecular FormulaC18H33N7O2
Molecular Weight379.51 g/mol
Exact Mass379.27
IUPAC Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCN1CCOCC1
InChIInChI=1S/C18H33N7O2/c1-2-19-17(21-8-11-23-12-14-27-15-13-23)20-7-5-10-25-18(26)24-9-4-3-6-16(24)22-25/h2-15H2,1H3,(H2,19,20,21)
InChIKeyJUJBEEPCBSFASU-UHFFFAOYSA-N
XLogP-0.34
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111187819) is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?
The InChIKey is JUJBEEPCBSFASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O2/c1-2-19-17(21-8-11-23-12-14-27-15-13-23)20-7-5-10-25-18(26)24-9-4-3-6-16(24)22-25/h2-15H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine has a molecular weight of 379.51 g/mol, XLogP of -0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is sourced from PubChem (CID 111187819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).